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All results from a given calculation for CO2 (Carbon dioxide)

using model chemistry: MP4=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at MP4=FULL/cc-pVTZ
 hartrees
Energy at 0K-188.380044
Energy at 298.15K-188.380087
HF Energy-187.703860
Nuclear repulsion energy57.761554
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP4=FULL/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 1283 1235        
2 Σu 2365 2278        
3 Πu 641 617        
3 Πu 641 617        

Unscaled Zero Point Vibrational Energy (zpe) 2464.6 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 2373.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP4=FULL/cc-pVTZ
B
0.38337

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVTZ

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
O2 0.000 0.000 1.172
O3 0.000 0.000 -1.172

Atom - Atom Distances (Å)
  C1 O2 O3
C11.17241.1724
O21.17242.3448
O31.17242.3448

picture of Carbon dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 C1 O3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability